Compound information
- Natural Products
- ZC2443866
- Molecular Formula
- C19H22ClN3O
- Molecular Weight
- 343.145140004 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22ClN3O/c1-14-5-3-4-6-17(14)21-19(24)23-11-9-22(10-12-23)18-13-16(20)8-7-15(18)2/h3-8,13H,9-12H2,1-2H3,(H,21,24)
- InChI Key
- JXRQJVGSWKACLM-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
- Source
- ZINC000002532776
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.482 |
| LogS | -5.585 | LogD | 4.039 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.962 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.977 | Caco-2 | -4.741 |
| MDCK | -4.758 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.988 |
| VD | 0.898 | Fu | 1.84 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.213 | CYP1A2 substrate | 0.829 |
| CYP2A6 substrate | 0.698 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.773 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.894 | CYP2C9 inhibitor | 0.412 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.154 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.578 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.489 | CL | 3.316 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.661 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.395 |
| FDAMDD | 0.267 | Skin Sensitization | 0.847 |
| Carcinogenicity | 0.906 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.18 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.726 | IGC50 | 3.471 |
| LC50FM | 2.928 | LC50DM | -2.1 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.423 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.735 | NR-Aromatase | 0.109 |
| NR-ER | 0.465 | NR-ER-LBD | 0.36 |
| NR-PPAR-gamma | 0.309 | SR-ARE | 0.832 |
| SR-ATAD5 | 0.499 | SR-HSE | 0.139 |
| SR-MMP | 0.086 | SR-p53 | 0.226 |
Similar covalent drugs
No similar covalent drugs found for this compound.